1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane

C18H25N7 — CID 112898909

IUPAC1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane
SMILESc1cnc(N2CCN(c3ccnc(N4CCCCCC4)n3)CC2)nc1
InChIInChI=1S/C18H25N7/c1-2-4-11-24(10-3-1)18-21-9-6-16(22-18)23-12-14-25(15-13-23)17-19-7-5-8-20-17/h5-9H,1-4,10-15H2
InChIKeyVSWJDDBTZXERFE-UHFFFAOYSA-N
MW339.45 g/mol
LogP1.97
Rot. Bonds3

About 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane

1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane (PubChem CID 112898909) has the molecular formula C18H25N7 and a molecular weight of 339.45 g/mol. Its IUPAC name is 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane.

Molecular Properties

Compound Name1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane
PubChem CID112898909
Molecular FormulaC18H25N7
Molecular Weight339.45 g/mol
Exact Mass339.22
IUPAC Name1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane
SMILESc1cnc(N2CCN(c3ccnc(N4CCCCCC4)n3)CC2)nc1
InChIInChI=1S/C18H25N7/c1-2-4-11-24(10-3-1)18-21-9-6-16(22-18)23-12-14-25(15-13-23)17-19-7-5-8-20-17/h5-9H,1-4,10-15H2
InChIKeyVSWJDDBTZXERFE-UHFFFAOYSA-N
XLogP1.97
TPSA61.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane
CID 112883879
4-(2-piperidin-1-ylpyrimidin-4-yl)morpholine
CID 112884623
4-piperazin-1-yl-2-piperidin-1-ylpyrimidine
CID 83724540
1-[2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]azepane
CID 112888441
2-[4-(2-fluorophenyl)piperazin-1-yl]-4-piperidin-1-ylpyrimidine
CID 112884490
4-[4-(2-fluorophenyl)piperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 112884673
2-(4-pyridin-4-ylpiperazin-1-yl)-4-pyrrolidin-1-ylpyrimidine
CID 165432779
2-[4-(4-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]quinoxaline
CID 154883204
4-(4-methylpiperidin-1-yl)-2-pyrrolidin-1-ylpyrimidine
CID 112883991
2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-1,3-thiazole
CID 154830384
4,5-dimethyl-6-[4-(4-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]pyrimidine
CID 146074300
N-phenyl-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921957

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane?
The IUPAC name of 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane (CID 112898909) is 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane.
What is the SMILES notation for 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane?
The canonical SMILES for 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane is c1cnc(N2CCN(c3ccnc(N4CCCCCC4)n3)CC2)nc1.
What is the InChIKey of 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane?
The InChIKey is VSWJDDBTZXERFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7/c1-2-4-11-24(10-3-1)18-21-9-6-16(22-18)23-12-14-25(15-13-23)17-19-7-5-8-20-17/h5-9H,1-4,10-15H2.
What are the key properties of 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane?
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane has a molecular weight of 339.45 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane is sourced from PubChem (CID 112898909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).